PDB Entry (5tw4) |
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PDB ID: 5tw4 | Resolution: 1.57 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30366985 | DOI: 10.1074/jbc.RA118.004952 | |
Protein |
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Protein Name: Penicillin-binding protein 4 | |
Uniprot ID/ACC: A0A0H2WY27 (A0A0H2WY27_STAAC) | Organism: Staphylococcus aureus (strain COL) |
Gene Symbol: pbp4 | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: Ceftaroline | ||
Canonical SMILES: CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N2C1=O)C(O)=O)c1nsc(N)n1 | ||
Standard InChI: InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/p+1/b27-13-/t14-,19-/m1/s1 | ||
HET Code: AI8 | PubChem: 10031560 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C22H21N8O5S4+ | Mol. Weight: 605.0512 | logP: 1.2973 |
HBD: 3 | HBA: 13 | |
#Rotatable Bonds: 9 | TPSA: 176.87 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Beta-Lactam Addition | SER 75 | A | 32.07 | - | Beta-Lactam |
Binding Affinity |
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